[Low-frequency vibrations of a Mg pyropheophorbide-histidine complex]

The spectrum of vibrations and normal model for the Mg piropheophorbide-histidine complex was calculated using the MNDO-PM3 (MOPAC) semiempirical quantum chemical method. The delocalization index and the distribution function were introduced to describe the shape of normal vibrations. The greatest part (approximately 65%) of the low-frequency vibrations (1-400 cm-1) was shown to delocalize over both the His and Mg piropheophorbide molecules. Leu, Met, and Asp were also studied as the fifth ligand to the Mg piropheophorbide molecule. It is concluded that the fifth amino acid ligand to porphyrin molecules causes marked geometrical distortions in porphyrin, and induces a new, compared to four coordinated pigment, spectrum of normal modes.